data_15618 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR ASSIGNMENT OF THE DOMAIN 527-651 OF THE SARS-COV NONSTRUCTURAL PROTEIN NSP3 ; _BMRB_accession_number 15618 _BMRB_flat_file_name bmr15618.str _Entry_type original _Submission_date 2008-01-04 _Accession_date 2008-01-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chatterjee Amarnath . . 2 Johnson Margaret A. . 3 Serrano Pedro . . 4 Pedrini Bill . . 5 Joseph Jeremiah . . 6 Saikatendu Kumar . . 7 Neuman Benjamin . . 8 Stevens Raymond C. . 9 Wilson Ian A. . 10 Buchmeier Michael J. . 11 Kuhn Peter . . 12 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 755 "13C chemical shifts" 481 "15N chemical shifts" 130 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-20 update BMRB 'complete entry citation' 2008-01-30 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 15469 'NMR assignment of the domain 513-651 from the SARS-CoV nonstructural protein nsp3' stop_ _Original_release_date 2008-01-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Nuclear magnetic resonance structure shows that the severe acute respiratory syndrome coronavirus-unique domain contains a macrodomain fold ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19052085 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chatterjee Amarnath . . 2 Johnson Margaret A. . 3 Serrano Pedro . . 4 Pedrini Bill . . 5 Joseph Jeremiah S. . 6 Neuman Benjamin W. . 7 Saikatendu Kumar . . 8 Buchmeier Michael J. . 9 Kuhn Peter . . 10 Wuthrich Kurt . . stop_ _Journal_abbreviation 'J. Virol.' _Journal_volume 83 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1823 _Page_last 1836 _Year 2009 _Details . loop_ _Keyword SARS-CoV 'SARS-unique domain' 'nonstructural protein' nsp3 nsp3c stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name nsp3(527-651) _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label nsp3(527-651) $nsp3(527-651) stop_ _System_molecular_weight 14349.6 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_nsp3(527-651) _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common nsp3(527-651) _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 129 _Mol_residue_sequence ; GSHMGTVSWNLREMLAHAEE TRKLMPICMDVRAIMATIQR KYKGIKIQEGIVDYGVRFFF YTSKEPVASIITKLNSLNEP LVTMPIGYVTHGFNLEEAAR CMRSLKAPAVVSVSSPDAVT TYNGYLTSS ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -4 GLY 2 -3 SER 3 -2 HIS 4 -1 MET 5 527 GLY 6 528 THR 7 529 VAL 8 530 SER 9 531 TRP 10 532 ASN 11 533 LEU 12 534 ARG 13 535 GLU 14 536 MET 15 537 LEU 16 538 ALA 17 539 HIS 18 540 ALA 19 541 GLU 20 542 GLU 21 543 THR 22 544 ARG 23 545 LYS 24 546 LEU 25 547 MET 26 548 PRO 27 549 ILE 28 550 CYS 29 551 MET 30 552 ASP 31 553 VAL 32 554 ARG 33 555 ALA 34 556 ILE 35 557 MET 36 558 ALA 37 559 THR 38 560 ILE 39 561 GLN 40 562 ARG 41 563 LYS 42 564 TYR 43 565 LYS 44 566 GLY 45 567 ILE 46 568 LYS 47 569 ILE 48 570 GLN 49 571 GLU 50 572 GLY 51 573 ILE 52 574 VAL 53 575 ASP 54 576 TYR 55 577 GLY 56 578 VAL 57 579 ARG 58 580 PHE 59 581 PHE 60 582 PHE 61 583 TYR 62 584 THR 63 585 SER 64 586 LYS 65 587 GLU 66 588 PRO 67 589 VAL 68 590 ALA 69 591 SER 70 592 ILE 71 593 ILE 72 594 THR 73 595 LYS 74 596 LEU 75 597 ASN 76 598 SER 77 599 LEU 78 600 ASN 79 601 GLU 80 602 PRO 81 603 LEU 82 604 VAL 83 605 THR 84 606 MET 85 607 PRO 86 608 ILE 87 609 GLY 88 610 TYR 89 611 VAL 90 612 THR 91 613 HIS 92 614 GLY 93 615 PHE 94 616 ASN 95 617 LEU 96 618 GLU 97 619 GLU 98 620 ALA 99 621 ALA 100 622 ARG 101 623 CYS 102 624 MET 103 625 ARG 104 626 SER 105 627 LEU 106 628 LYS 107 629 ALA 108 630 PRO 109 631 ALA 110 632 VAL 111 633 VAL 112 634 SER 113 635 VAL 114 636 SER 115 637 SER 116 638 PRO 117 639 ASP 118 640 ALA 119 641 VAL 120 642 THR 121 643 THR 122 644 TYR 123 645 ASN 124 646 GLY 125 647 TYR 126 648 LEU 127 649 THR 128 650 SER 129 651 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $nsp3(527-651) 'SARS coronavirus' 227859 . Viruses . . 'SARS virus' stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $nsp3(527-651) 'recombinant technology' . Escherichia coli BL21DE3 pET28b stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_13C15N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $nsp3(527-651) 1.4 mM '[U-99% 13C; U-98% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 2 mM 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 1.3 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version 1.4 loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.0 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'Creating Chemical Shift List' 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_spectrometer_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 700 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_13C15N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_13C15N save_ save_3D_HCCH-TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_13C15N save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_13C15N save_ save_3D_1H-13C_NOESY_aliphatic_region_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic region' _Sample_label $sample_13C15N save_ save_3D_1H-13C_NOESY_aromatic_region_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic region' _Sample_label $sample_13C15N save_ save_3D_1H-15N_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_13C15N save_ save_4D_APSY-HNCOCA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HNCOCA' _Sample_label $sample_13C15N save_ save_4D_APSY-HACANH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_13C15N save_ save_5D_APSY-CBCACONH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_13C15N save_ save_5D_APSY-HACACONH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_13C15N save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.227 . M pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CARA $CYANA stop_ loop_ _Experiment_label '3D 1H-13C NOESY aliphatic region' '3D 1H-13C NOESY aromatic region' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_13C15N stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name nsp3(527-651) _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 -3 2 SER HA H 4.607 0.02 1 2 -3 2 SER HB2 H 3.797 0.02 2 3 -3 2 SER HB3 H 2.961 0.02 2 4 -3 2 SER C C 174.489 0.40 1 5 -3 2 SER CA C 56.994 0.40 1 6 -3 2 SER CB C 64.641 0.40 1 7 -3 2 SER N N 115.970 0.40 1 8 -2 3 HIS H H 8.138 0.02 1 9 -2 3 HIS HA H 4.558 0.02 1 10 -2 3 HIS HB2 H 3.031 0.02 2 11 -2 3 HIS HB3 H 2.984 0.02 2 12 -2 3 HIS HD2 H 6.924 0.02 1 13 -2 3 HIS C C 176.502 0.40 1 14 -2 3 HIS CA C 56.164 0.40 1 15 -2 3 HIS CB C 30.643 0.40 1 16 -2 3 HIS CD2 C 119.077 0.40 1 17 -2 3 HIS N N 122.640 0.40 1 18 -1 4 MET H H 8.130 0.02 1 19 -1 4 MET HA H 4.471 0.02 1 20 -1 4 MET HB2 H 1.942 0.02 2 21 -1 4 MET HB3 H 1.791 0.02 2 22 -1 4 MET HE H 1.985 0.02 1 23 -1 4 MET HG2 H 2.385 0.02 2 24 -1 4 MET HG3 H 2.340 0.02 2 25 -1 4 MET C C 175.404 0.40 1 26 -1 4 MET CA C 54.866 0.40 1 27 -1 4 MET CB C 33.462 0.40 1 28 -1 4 MET CE C 16.963 0.40 1 29 -1 4 MET CG C 31.767 0.40 1 30 -1 4 MET N N 121.529 0.40 1 31 527 5 GLY H H 7.766 0.02 1 32 527 5 GLY HA2 H 3.878 0.02 2 33 527 5 GLY HA3 H 3.945 0.02 2 34 527 5 GLY C C 172.570 0.40 1 35 527 5 GLY CA C 45.203 0.40 1 36 527 5 GLY N N 109.217 0.40 1 37 528 6 THR H H 7.755 0.02 1 38 528 6 THR HA H 5.155 0.02 1 39 528 6 THR HB H 3.957 0.02 1 40 528 6 THR HG2 H 1.072 0.02 1 41 528 6 THR C C 174.544 0.40 1 42 528 6 THR CA C 60.657 0.40 1 43 528 6 THR CB C 68.218 0.40 1 44 528 6 THR CG2 C 24.794 0.40 1 45 528 6 THR N N 118.293 0.40 1 46 529 7 VAL H H 8.966 0.02 1 47 529 7 VAL HA H 4.240 0.02 1 48 529 7 VAL HB H 0.964 0.02 1 49 529 7 VAL HG1 H 0.035 0.02 2 50 529 7 VAL HG2 H -0.947 0.02 2 51 529 7 VAL C C 174.012 0.40 1 52 529 7 VAL CA C 58.309 0.40 1 53 529 7 VAL CB C 35.661 0.40 1 54 529 7 VAL CG1 C 20.382 0.40 2 55 529 7 VAL CG2 C 15.831 0.40 2 56 529 7 VAL N N 121.381 0.40 1 57 530 8 SER H H 8.193 0.02 1 58 530 8 SER HA H 4.825 0.02 1 59 530 8 SER HB2 H 3.351 0.02 2 60 530 8 SER HB3 H 3.143 0.02 2 61 530 8 SER C C 172.908 0.40 1 62 530 8 SER CA C 55.790 0.40 1 63 530 8 SER CB C 62.800 0.40 1 64 530 8 SER N N 113.044 0.40 1 65 531 9 TRP H H 7.595 0.02 1 66 531 9 TRP HA H 5.353 0.02 1 67 531 9 TRP HB2 H 3.075 0.02 2 68 531 9 TRP HB3 H 2.767 0.02 2 69 531 9 TRP HD1 H 6.998 0.02 1 70 531 9 TRP HE1 H 9.901 0.02 1 71 531 9 TRP HE3 H 6.760 0.02 1 72 531 9 TRP HH2 H 6.063 0.02 1 73 531 9 TRP HZ2 H 7.154 0.02 1 74 531 9 TRP HZ3 H 6.202 0.02 1 75 531 9 TRP C C 177.031 0.40 1 76 531 9 TRP CA C 51.902 0.40 1 77 531 9 TRP CB C 32.848 0.40 1 78 531 9 TRP CD1 C 124.084 0.40 1 79 531 9 TRP CE3 C 118.278 0.40 1 80 531 9 TRP CH2 C 123.765 0.40 1 81 531 9 TRP CZ2 C 114.403 0.40 1 82 531 9 TRP CZ3 C 121.403 0.40 1 83 531 9 TRP N N 124.627 0.40 1 84 531 9 TRP NE1 N 127.571 0.40 1 85 532 10 ASN H H 9.312 0.02 1 86 532 10 ASN HA H 4.601 0.02 1 87 532 10 ASN HB2 H 3.271 0.02 2 88 532 10 ASN HB3 H 2.899 0.02 2 89 532 10 ASN HD21 H 7.410 0.02 2 90 532 10 ASN HD22 H 6.593 0.02 2 91 532 10 ASN C C 175.214 0.40 1 92 532 10 ASN CA C 51.428 0.40 1 93 532 10 ASN CB C 38.140 0.40 1 94 532 10 ASN N N 121.842 0.40 1 95 532 10 ASN ND2 N 111.125 0.40 1 96 533 11 LEU H H 8.503 0.02 1 97 533 11 LEU HA H 4.086 0.02 1 98 533 11 LEU HB2 H 1.836 0.02 2 99 533 11 LEU HB3 H 1.641 0.02 2 100 533 11 LEU HD1 H 1.059 0.02 2 101 533 11 LEU HD2 H 0.986 0.02 2 102 533 11 LEU HG H 1.670 0.02 1 103 533 11 LEU C C 178.309 0.40 1 104 533 11 LEU CA C 58.491 0.40 1 105 533 11 LEU CB C 41.525 0.40 1 106 533 11 LEU CD1 C 27.054 0.40 2 107 533 11 LEU CD2 C 23.300 0.40 2 108 533 11 LEU CG C 27.303 0.40 1 109 533 11 LEU N N 119.723 0.40 1 110 534 12 ARG H H 8.057 0.02 1 111 534 12 ARG HA H 3.840 0.02 1 112 534 12 ARG HB2 H 1.818 0.02 2 113 534 12 ARG HB3 H 1.818 0.02 2 114 534 12 ARG HD2 H 3.132 0.02 2 115 534 12 ARG HD3 H 3.132 0.02 2 116 534 12 ARG HG2 H 1.668 0.02 2 117 534 12 ARG HG3 H 1.460 0.02 2 118 534 12 ARG C C 179.597 0.40 1 119 534 12 ARG CA C 59.873 0.40 1 120 534 12 ARG CB C 29.076 0.40 1 121 534 12 ARG CD C 42.999 0.40 1 122 534 12 ARG CG C 27.557 0.40 1 123 534 12 ARG N N 117.711 0.40 1 124 535 13 GLU H H 8.342 0.02 1 125 535 13 GLU HA H 3.724 0.02 1 126 535 13 GLU HB2 H 2.151 0.02 2 127 535 13 GLU HB3 H 1.180 0.02 2 128 535 13 GLU HG2 H 2.193 0.02 2 129 535 13 GLU HG3 H 1.828 0.02 2 130 535 13 GLU C C 179.948 0.40 1 131 535 13 GLU CA C 58.753 0.40 1 132 535 13 GLU CB C 29.402 0.40 1 133 535 13 GLU CG C 36.766 0.40 1 134 535 13 GLU N N 121.501 0.40 1 135 536 14 MET H H 8.684 0.02 1 136 536 14 MET HA H 3.945 0.02 1 137 536 14 MET HB2 H 2.379 0.02 2 138 536 14 MET HB3 H 2.333 0.02 2 139 536 14 MET HE H 2.073 0.02 1 140 536 14 MET HG2 H 2.989 0.02 2 141 536 14 MET HG3 H 2.305 0.02 2 142 536 14 MET C C 177.364 0.40 1 143 536 14 MET CA C 60.550 0.40 1 144 536 14 MET CB C 34.412 0.40 1 145 536 14 MET CE C 16.607 0.40 1 146 536 14 MET CG C 32.994 0.40 1 147 536 14 MET N N 120.565 0.40 1 148 537 15 LEU H H 8.731 0.02 1 149 537 15 LEU HA H 3.970 0.02 1 150 537 15 LEU HB2 H 1.960 0.02 2 151 537 15 LEU HB3 H 1.657 0.02 2 152 537 15 LEU HD1 H 1.249 0.02 2 153 537 15 LEU HD2 H 0.927 0.02 2 154 537 15 LEU HG H 1.963 0.02 1 155 537 15 LEU C C 178.544 0.40 1 156 537 15 LEU CA C 57.723 0.40 1 157 537 15 LEU CB C 41.396 0.40 1 158 537 15 LEU CD1 C 23.446 0.40 2 159 537 15 LEU CD2 C 25.966 0.40 2 160 537 15 LEU CG C 27.096 0.40 1 161 537 15 LEU N N 118.710 0.40 1 162 538 16 ALA H H 7.816 0.02 1 163 538 16 ALA HA H 4.026 0.02 1 164 538 16 ALA HB H 1.302 0.02 1 165 538 16 ALA C C 180.374 0.40 1 166 538 16 ALA CA C 54.734 0.40 1 167 538 16 ALA CB C 17.670 0.40 1 168 538 16 ALA N N 120.155 0.40 1 169 539 17 HIS H H 7.715 0.02 1 170 539 17 HIS HA H 4.180 0.02 1 171 539 17 HIS HB2 H 3.179 0.02 2 172 539 17 HIS HB3 H 2.714 0.02 2 173 539 17 HIS HD2 H 6.430 0.02 1 174 539 17 HIS C C 179.167 0.40 1 175 539 17 HIS CA C 59.392 0.40 1 176 539 17 HIS CB C 29.094 0.40 1 177 539 17 HIS CD2 C 126.273 0.40 1 178 539 17 HIS N N 117.446 0.40 1 179 540 18 ALA H H 8.995 0.02 1 180 540 18 ALA HA H 3.656 0.02 1 181 540 18 ALA HB H 1.421 0.02 1 182 540 18 ALA C C 180.803 0.40 1 183 540 18 ALA CA C 55.762 0.40 1 184 540 18 ALA CB C 18.380 0.40 1 185 540 18 ALA N N 124.222 0.40 1 186 541 19 GLU H H 8.840 0.02 1 187 541 19 GLU HA H 3.695 0.02 1 188 541 19 GLU HB2 H 2.117 0.02 2 189 541 19 GLU HB3 H 1.933 0.02 2 190 541 19 GLU HG2 H 2.325 0.02 2 191 541 19 GLU HG3 H 2.065 0.02 2 192 541 19 GLU C C 178.479 0.40 1 193 541 19 GLU CA C 59.695 0.40 1 194 541 19 GLU CB C 29.740 0.40 1 195 541 19 GLU CG C 36.905 0.40 1 196 541 19 GLU N N 121.086 0.40 1 197 542 20 GLU H H 7.649 0.02 1 198 542 20 GLU HA H 3.980 0.02 1 199 542 20 GLU HB2 H 2.063 0.02 2 200 542 20 GLU HB3 H 1.909 0.02 2 201 542 20 GLU HG2 H 2.249 0.02 2 202 542 20 GLU HG3 H 2.109 0.02 2 203 542 20 GLU C C 178.212 0.40 1 204 542 20 GLU CA C 58.593 0.40 1 205 542 20 GLU CB C 30.293 0.40 1 206 542 20 GLU CG C 35.801 0.40 1 207 542 20 GLU N N 117.027 0.40 1 208 543 21 THR H H 7.588 0.02 1 209 543 21 THR HA H 4.105 0.02 1 210 543 21 THR HB H 3.996 0.02 1 211 543 21 THR HG2 H 0.773 0.02 1 212 543 21 THR C C 175.320 0.40 1 213 543 21 THR CA C 62.110 0.40 1 214 543 21 THR CB C 70.747 0.40 1 215 543 21 THR CG2 C 20.819 0.40 1 216 543 21 THR N N 105.058 0.40 1 217 544 22 ARG H H 7.678 0.02 1 218 544 22 ARG HA H 3.925 0.02 1 219 544 22 ARG HB2 H 1.980 0.02 2 220 544 22 ARG HB3 H 1.960 0.02 2 221 544 22 ARG HD2 H 3.123 0.02 2 222 544 22 ARG HD3 H 3.020 0.02 2 223 544 22 ARG HG2 H 1.582 0.02 2 224 544 22 ARG HG3 H 1.441 0.02 2 225 544 22 ARG C C 175.207 0.40 1 226 544 22 ARG CA C 55.996 0.40 1 227 544 22 ARG CB C 24.959 0.40 1 228 544 22 ARG CD C 41.593 0.40 1 229 544 22 ARG CG C 25.769 0.40 1 230 544 22 ARG N N 116.694 0.40 1 231 545 23 LYS H H 6.931 0.02 1 232 545 23 LYS HA H 4.169 0.02 1 233 545 23 LYS HB2 H 1.668 0.02 2 234 545 23 LYS HB3 H 1.042 0.02 2 235 545 23 LYS HD2 H 1.297 0.02 2 236 545 23 LYS HD3 H 1.381 0.02 2 237 545 23 LYS HE2 H 2.789 0.02 2 238 545 23 LYS HE3 H 2.789 0.02 2 239 545 23 LYS HG2 H 1.294 0.02 2 240 545 23 LYS HG3 H 1.026 0.02 2 241 545 23 LYS C C 174.855 0.40 1 242 545 23 LYS CA C 56.339 0.40 1 243 545 23 LYS CB C 36.104 0.40 1 244 545 23 LYS CD C 30.659 0.40 1 245 545 23 LYS CE C 42.064 0.40 1 246 545 23 LYS CG C 26.584 0.40 1 247 545 23 LYS N N 117.744 0.40 1 248 546 24 LEU H H 7.898 0.02 1 249 546 24 LEU HA H 4.487 0.02 1 250 546 24 LEU HB2 H 1.577 0.02 2 251 546 24 LEU HB3 H 1.336 0.02 2 252 546 24 LEU HD1 H 0.557 0.02 2 253 546 24 LEU HD2 H 0.630 0.02 2 254 546 24 LEU HG H 1.126 0.02 1 255 546 24 LEU C C 175.730 0.40 1 256 546 24 LEU CA C 54.171 0.40 1 257 546 24 LEU CB C 43.228 0.40 1 258 546 24 LEU CD1 C 26.160 0.40 2 259 546 24 LEU CD2 C 24.860 0.40 2 260 546 24 LEU CG C 26.912 0.40 1 261 546 24 LEU N N 122.692 0.40 1 262 547 25 MET H H 8.767 0.02 1 263 547 25 MET HA H 5.728 0.02 1 264 547 25 MET HB2 H 1.968 0.02 2 265 547 25 MET HB3 H 1.164 0.02 2 266 547 25 MET HE H 2.032 0.02 1 267 547 25 MET HG2 H 2.303 0.02 2 268 547 25 MET HG3 H 2.701 0.02 2 269 547 25 MET CA C 51.900 0.40 1 270 547 25 MET CB C 34.876 0.40 1 271 547 25 MET CE C 19.634 0.40 1 272 547 25 MET CG C 32.377 0.40 1 273 547 25 MET N N 126.346 0.40 1 274 548 26 PRO HA H 5.994 0.02 1 275 548 26 PRO HB2 H 2.404 0.02 2 276 548 26 PRO HB3 H 2.329 0.02 2 277 548 26 PRO HD2 H 4.004 0.02 2 278 548 26 PRO HD3 H 4.004 0.02 2 279 548 26 PRO HG2 H 2.013 0.02 2 280 548 26 PRO HG3 H 1.552 0.02 2 281 548 26 PRO C C 176.241 0.40 1 282 548 26 PRO CA C 61.285 0.40 1 283 548 26 PRO CB C 32.260 0.40 1 284 548 26 PRO CD C 51.423 0.40 1 285 548 26 PRO CG C 29.401 0.40 1 286 549 27 ILE H H 9.054 0.02 1 287 549 27 ILE HA H 4.284 0.02 1 288 549 27 ILE HB H 1.774 0.02 1 289 549 27 ILE HD1 H 0.878 0.02 1 290 549 27 ILE HG12 H 1.604 0.02 2 291 549 27 ILE HG13 H 1.264 0.02 2 292 549 27 ILE HG2 H 0.717 0.02 1 293 549 27 ILE C C 173.407 0.40 1 294 549 27 ILE CA C 57.503 0.40 1 295 549 27 ILE CB C 41.581 0.40 1 296 549 27 ILE CD1 C 10.188 0.40 1 297 549 27 ILE CG1 C 26.638 0.40 1 298 549 27 ILE CG2 C 18.937 0.40 1 299 549 27 ILE N N 126.281 0.40 1 300 550 28 CYS H H 8.459 0.02 1 301 550 28 CYS HA H 3.704 0.02 1 302 550 28 CYS HB2 H 2.748 0.02 2 303 550 28 CYS HB3 H 2.652 0.02 2 304 550 28 CYS HG H 1.467 0.02 1 305 550 28 CYS C C 174.180 0.40 1 306 550 28 CYS CA C 56.873 0.40 1 307 550 28 CYS CB C 27.537 0.40 1 308 550 28 CYS N N 125.844 0.40 1 309 551 29 MET H H 8.782 0.02 1 310 551 29 MET HA H 4.637 0.02 1 311 551 29 MET HB2 H 1.850 0.02 2 312 551 29 MET HB3 H 1.643 0.02 2 313 551 29 MET HE H 1.573 0.02 1 314 551 29 MET HG2 H 2.133 0.02 2 315 551 29 MET HG3 H 1.982 0.02 2 316 551 29 MET C C 174.613 0.40 1 317 551 29 MET CA C 56.871 0.40 1 318 551 29 MET CB C 34.394 0.40 1 319 551 29 MET CE C 15.968 0.40 1 320 551 29 MET CG C 30.206 0.40 1 321 551 29 MET N N 127.467 0.40 1 322 552 30 ASP H H 7.308 0.02 1 323 552 30 ASP HA H 4.562 0.02 1 324 552 30 ASP HB2 H 2.892 0.02 2 325 552 30 ASP HB3 H 2.329 0.02 2 326 552 30 ASP C C 175.386 0.40 1 327 552 30 ASP CA C 54.371 0.40 1 328 552 30 ASP CB C 41.751 0.40 1 329 552 30 ASP N N 117.209 0.40 1 330 553 31 VAL H H 7.257 0.02 1 331 553 31 VAL HA H 4.057 0.02 1 332 553 31 VAL HB H 2.225 0.02 1 333 553 31 VAL HG1 H 0.991 0.02 2 334 553 31 VAL HG2 H 0.869 0.02 2 335 553 31 VAL C C 175.729 0.40 1 336 553 31 VAL CA C 61.834 0.40 1 337 553 31 VAL CB C 30.034 0.40 1 338 553 31 VAL CG1 C 22.062 0.40 2 339 553 31 VAL CG2 C 20.663 0.40 2 340 553 31 VAL N N 120.645 0.40 1 341 554 32 ARG H H 8.412 0.02 1 342 554 32 ARG HA H 3.794 0.02 1 343 554 32 ARG HB2 H 1.771 0.02 2 344 554 32 ARG HB3 H 1.771 0.02 2 345 554 32 ARG HD2 H 3.128 0.02 2 346 554 32 ARG HD3 H 3.128 0.02 2 347 554 32 ARG HG2 H 1.650 0.02 2 348 554 32 ARG HG3 H 1.579 0.02 2 349 554 32 ARG C C 178.819 0.40 1 350 554 32 ARG CA C 59.725 0.40 1 351 554 32 ARG CB C 29.537 0.40 1 352 554 32 ARG CD C 42.925 0.40 1 353 554 32 ARG CG C 26.880 0.40 1 354 554 32 ARG N N 130.554 0.40 1 355 555 33 ALA H H 9.094 0.02 1 356 555 33 ALA HA H 4.081 0.02 1 357 555 33 ALA HB H 1.363 0.02 1 358 555 33 ALA C C 180.716 0.40 1 359 555 33 ALA CA C 55.002 0.40 1 360 555 33 ALA CB C 18.462 0.40 1 361 555 33 ALA N N 119.862 0.40 1 362 556 34 ILE H H 6.620 0.02 1 363 556 34 ILE HA H 3.745 0.02 1 364 556 34 ILE HB H 1.788 0.02 1 365 556 34 ILE HD1 H 0.966 0.02 1 366 556 34 ILE HG12 H 1.686 0.02 2 367 556 34 ILE HG13 H 1.158 0.02 2 368 556 34 ILE HG2 H 0.957 0.02 1 369 556 34 ILE C C 177.540 0.40 1 370 556 34 ILE CA C 64.101 0.40 1 371 556 34 ILE CB C 38.397 0.40 1 372 556 34 ILE CD1 C 13.164 0.40 1 373 556 34 ILE CG1 C 28.588 0.40 1 374 556 34 ILE CG2 C 17.676 0.40 1 375 556 34 ILE N N 116.216 0.40 1 376 557 35 MET H H 7.619 0.02 1 377 557 35 MET HA H 4.249 0.02 1 378 557 35 MET HB2 H 1.768 0.02 2 379 557 35 MET HB3 H 1.926 0.02 2 380 557 35 MET HE H 1.529 0.02 1 381 557 35 MET HG2 H 2.608 0.02 2 382 557 35 MET HG3 H 2.291 0.02 2 383 557 35 MET C C 178.737 0.40 1 384 557 35 MET CA C 56.113 0.40 1 385 557 35 MET CB C 29.490 0.40 1 386 557 35 MET CE C 16.300 0.40 1 387 557 35 MET CG C 31.616 0.40 1 388 557 35 MET N N 118.017 0.40 1 389 558 36 ALA H H 8.410 0.02 1 390 558 36 ALA HA H 4.084 0.02 1 391 558 36 ALA HB H 1.371 0.02 1 392 558 36 ALA C C 180.632 0.40 1 393 558 36 ALA CA C 55.024 0.40 1 394 558 36 ALA CB C 17.698 0.40 1 395 558 36 ALA N N 121.592 0.40 1 396 559 37 THR H H 7.294 0.02 1 397 559 37 THR HA H 3.858 0.02 1 398 559 37 THR HB H 4.099 0.02 1 399 559 37 THR HG2 H 1.122 0.02 1 400 559 37 THR C C 176.419 0.40 1 401 559 37 THR CA C 66.590 0.40 1 402 559 37 THR CB C 68.001 0.40 1 403 559 37 THR CG2 C 21.361 0.40 1 404 559 37 THR N N 115.835 0.40 1 405 560 38 ILE H H 8.109 0.02 1 406 560 38 ILE HA H 3.698 0.02 1 407 560 38 ILE HB H 1.953 0.02 1 408 560 38 ILE HD1 H 0.799 0.02 1 409 560 38 ILE HG12 H 1.788 0.02 2 410 560 38 ILE HG13 H 1.292 0.02 2 411 560 38 ILE HG2 H 0.790 0.02 1 412 560 38 ILE C C 176.934 0.40 1 413 560 38 ILE CA C 65.952 0.40 1 414 560 38 ILE CB C 38.252 0.40 1 415 560 38 ILE CD1 C 14.553 0.40 1 416 560 38 ILE CG1 C 29.844 0.40 1 417 560 38 ILE CG2 C 17.521 0.40 1 418 560 38 ILE N N 121.886 0.40 1 419 561 39 GLN H H 8.425 0.02 1 420 561 39 GLN HA H 3.809 0.02 1 421 561 39 GLN HB2 H 1.978 0.02 2 422 561 39 GLN HB3 H 1.978 0.02 2 423 561 39 GLN HE21 H 7.667 0.02 2 424 561 39 GLN HE22 H 6.794 0.02 2 425 561 39 GLN HG2 H 2.329 0.02 2 426 561 39 GLN HG3 H 2.040 0.02 2 427 561 39 GLN C C 177.126 0.40 1 428 561 39 GLN CA C 58.751 0.40 1 429 561 39 GLN CB C 29.255 0.40 1 430 561 39 GLN CG C 35.737 0.40 1 431 561 39 GLN N N 116.211 0.40 1 432 561 39 GLN NE2 N 112.380 0.40 1 433 562 40 ARG H H 7.334 0.02 1 434 562 40 ARG HA H 4.092 0.02 1 435 562 40 ARG HB2 H 1.825 0.02 2 436 562 40 ARG HB3 H 1.825 0.02 2 437 562 40 ARG HD2 H 3.130 0.02 2 438 562 40 ARG HD3 H 3.130 0.02 2 439 562 40 ARG HG2 H 1.667 0.02 2 440 562 40 ARG HG3 H 1.549 0.02 2 441 562 40 ARG C C 177.186 0.40 1 442 562 40 ARG CA C 57.837 0.40 1 443 562 40 ARG CB C 30.668 0.40 1 444 562 40 ARG CD C 43.176 0.40 1 445 562 40 ARG CG C 27.653 0.40 1 446 562 40 ARG N N 116.464 0.40 1 447 563 41 LYS H H 7.802 0.02 1 448 563 41 LYS HA H 3.926 0.02 1 449 563 41 LYS HB2 H 1.550 0.02 2 450 563 41 LYS HB3 H 1.340 0.02 2 451 563 41 LYS HD2 H 1.456 0.02 2 452 563 41 LYS HD3 H 1.367 0.02 2 453 563 41 LYS HE2 H 2.843 0.02 2 454 563 41 LYS HE3 H 2.843 0.02 2 455 563 41 LYS HG2 H 0.978 0.02 2 456 563 41 LYS HG3 H 0.647 0.02 2 457 563 41 LYS C C 176.735 0.40 1 458 563 41 LYS CA C 57.866 0.40 1 459 563 41 LYS CB C 33.314 0.40 1 460 563 41 LYS CD C 28.634 0.40 1 461 563 41 LYS CE C 41.995 0.40 1 462 563 41 LYS CG C 24.731 0.40 1 463 563 41 LYS N N 118.658 0.40 1 464 564 42 TYR H H 8.208 0.02 1 465 564 42 TYR HA H 4.786 0.02 1 466 564 42 TYR HB2 H 3.105 0.02 2 467 564 42 TYR HB3 H 3.036 0.02 2 468 564 42 TYR HD1 H 7.445 0.02 3 469 564 42 TYR HD2 H 7.445 0.02 3 470 564 42 TYR HE1 H 6.793 0.02 3 471 564 42 TYR HE2 H 6.793 0.02 3 472 564 42 TYR C C 174.346 0.40 1 473 564 42 TYR CA C 55.497 0.40 1 474 564 42 TYR CB C 36.075 0.40 1 475 564 42 TYR CD1 C 133.803 0.40 3 476 564 42 TYR CE1 C 117.227 0.40 3 477 564 42 TYR N N 121.157 0.40 1 478 565 43 LYS H H 7.212 0.02 1 479 565 43 LYS HA H 4.081 0.02 1 480 565 43 LYS HB2 H 1.714 0.02 2 481 565 43 LYS HB3 H 1.763 0.02 2 482 565 43 LYS HD2 H 1.771 0.02 2 483 565 43 LYS HD3 H 1.771 0.02 2 484 565 43 LYS HE2 H 2.974 0.02 2 485 565 43 LYS HE3 H 2.974 0.02 2 486 565 43 LYS HG2 H 1.452 0.02 2 487 565 43 LYS HG3 H 1.376 0.02 2 488 565 43 LYS C C 179.082 0.40 1 489 565 43 LYS CA C 58.075 0.40 1 490 565 43 LYS CB C 32.157 0.40 1 491 565 43 LYS CD C 29.232 0.40 1 492 565 43 LYS CE C 42.087 0.40 1 493 565 43 LYS CG C 24.691 0.40 1 494 565 43 LYS N N 119.412 0.40 1 495 566 44 GLY H H 9.179 0.02 1 496 566 44 GLY HA2 H 3.607 0.02 2 497 566 44 GLY HA3 H 4.252 0.02 2 498 566 44 GLY C C 173.990 0.40 1 499 566 44 GLY CA C 44.860 0.40 1 500 566 44 GLY N N 114.958 0.40 1 501 567 45 ILE H H 7.604 0.02 1 502 567 45 ILE HA H 2.533 0.02 1 503 567 45 ILE HB H 1.810 0.02 1 504 567 45 ILE HD1 H 0.748 0.02 1 505 567 45 ILE HG12 H 1.098 0.02 2 506 567 45 ILE HG13 H 0.680 0.02 2 507 567 45 ILE HG2 H 0.900 0.02 1 508 567 45 ILE C C 172.893 0.40 1 509 567 45 ILE CA C 61.754 0.40 1 510 567 45 ILE CB C 38.302 0.40 1 511 567 45 ILE CD1 C 15.267 0.40 1 512 567 45 ILE CG1 C 29.092 0.40 1 513 567 45 ILE CG2 C 15.083 0.40 1 514 567 45 ILE N N 122.496 0.40 1 515 568 46 LYS H H 7.733 0.02 1 516 568 46 LYS HA H 4.307 0.02 1 517 568 46 LYS HB2 H 1.598 0.02 2 518 568 46 LYS HB3 H 1.513 0.02 2 519 568 46 LYS HD2 H 1.531 0.02 2 520 568 46 LYS HD3 H 1.531 0.02 2 521 568 46 LYS HE2 H 2.865 0.02 2 522 568 46 LYS HE3 H 2.865 0.02 2 523 568 46 LYS HG2 H 1.071 0.02 2 524 568 46 LYS HG3 H 1.071 0.02 2 525 568 46 LYS C C 174.772 0.40 1 526 568 46 LYS CA C 54.069 0.40 1 527 568 46 LYS CB C 31.741 0.40 1 528 568 46 LYS CD C 28.763 0.40 1 529 568 46 LYS CE C 42.182 0.40 1 530 568 46 LYS CG C 24.800 0.40 1 531 568 46 LYS N N 128.712 0.40 1 532 569 47 ILE H H 8.081 0.02 1 533 569 47 ILE HA H 3.166 0.02 1 534 569 47 ILE HB H 1.314 0.02 1 535 569 47 ILE HD1 H 0.243 0.02 1 536 569 47 ILE HG12 H 1.014 0.02 2 537 569 47 ILE HG13 H 0.622 0.02 2 538 569 47 ILE HG2 H -0.217 0.02 1 539 569 47 ILE CA C 61.564 0.40 1 540 569 47 ILE CB C 36.718 0.40 1 541 569 47 ILE CD1 C 12.538 0.40 1 542 569 47 ILE CG1 C 26.804 0.40 1 543 569 47 ILE CG2 C 16.747 0.40 1 544 569 47 ILE N N 124.424 0.40 1 545 570 48 GLN H H 6.700 0.02 1 546 570 48 GLN HA H 4.205 0.02 1 547 570 48 GLN HB2 H 2.022 0.02 2 548 570 48 GLN HB3 H 1.765 0.02 2 549 570 48 GLN HE21 H 6.908 0.02 2 550 570 48 GLN HE22 H 6.719 0.02 2 551 570 48 GLN HG2 H 2.009 0.02 2 552 570 48 GLN HG3 H 1.958 0.02 2 553 570 48 GLN CA C 53.129 0.40 1 554 570 48 GLN CB C 31.211 0.40 1 555 570 48 GLN CG C 31.978 0.40 1 556 570 48 GLN N N 122.748 0.40 1 557 570 48 GLN NE2 N 110.501 0.40 1 558 571 49 GLU H H 8.218 0.02 1 559 571 49 GLU HA H 3.727 0.02 1 560 571 49 GLU HB2 H 1.978 0.02 2 561 571 49 GLU HB3 H 1.745 0.02 2 562 571 49 GLU HG2 H 2.137 0.02 2 563 571 49 GLU HG3 H 2.137 0.02 2 564 571 49 GLU CA C 57.976 0.40 1 565 571 49 GLU CB C 30.954 0.40 1 566 571 49 GLU CG C 38.165 0.40 1 567 571 49 GLU N N 116.531 0.40 1 568 572 50 GLY H H 8.967 0.02 1 569 572 50 GLY HA2 H 2.810 0.02 2 570 572 50 GLY HA3 H 4.198 0.02 2 571 572 50 GLY CA C 43.607 0.40 1 572 572 50 GLY N N 111.469 0.40 1 573 573 51 ILE H H 8.410 0.02 1 574 573 51 ILE HA H 4.916 0.02 1 575 573 51 ILE HB H 1.776 0.02 1 576 573 51 ILE HD1 H 0.942 0.02 1 577 573 51 ILE HG12 H 1.837 0.02 2 578 573 51 ILE HG13 H 1.188 0.02 2 579 573 51 ILE HG2 H 0.773 0.02 1 580 573 51 ILE CA C 61.137 0.40 1 581 573 51 ILE CB C 38.165 0.40 1 582 573 51 ILE CD1 C 13.344 0.40 1 583 573 51 ILE CG1 C 28.608 0.40 1 584 573 51 ILE CG2 C 16.273 0.40 1 585 573 51 ILE N N 120.591 0.40 1 586 574 52 VAL H H 8.900 0.02 1 587 574 52 VAL HA H 4.073 0.02 1 588 574 52 VAL HB H 2.220 0.02 1 589 574 52 VAL HG1 H 1.176 0.02 2 590 574 52 VAL HG2 H 1.063 0.02 2 591 574 52 VAL CA C 62.516 0.40 1 592 574 52 VAL CB C 35.957 0.40 1 593 574 52 VAL CG1 C 22.831 0.40 2 594 574 52 VAL CG2 C 20.955 0.40 2 595 574 52 VAL N N 131.435 0.40 1 596 575 53 ASP H H 8.731 0.02 1 597 575 53 ASP HA H 4.953 0.02 1 598 575 53 ASP HB2 H 2.999 0.02 2 599 575 53 ASP HB3 H 2.117 0.02 2 600 575 53 ASP CA C 52.137 0.40 1 601 575 53 ASP CB C 40.659 0.40 1 602 575 53 ASP N N 126.463 0.40 1 603 576 54 TYR H H 8.639 0.02 1 604 576 54 TYR HA H 4.407 0.02 1 605 576 54 TYR HB2 H 3.223 0.02 2 606 576 54 TYR HB3 H 2.595 0.02 2 607 576 54 TYR HD1 H 7.200 0.02 3 608 576 54 TYR HD2 H 7.200 0.02 3 609 576 54 TYR HE1 H 6.634 0.02 3 610 576 54 TYR HE2 H 6.634 0.02 3 611 576 54 TYR CA C 57.833 0.40 1 612 576 54 TYR CB C 38.634 0.40 1 613 576 54 TYR CD1 C 133.302 0.40 3 614 576 54 TYR CE1 C 117.860 0.40 3 615 576 54 TYR N N 131.097 0.40 1 616 577 55 GLY H H 8.388 0.02 1 617 577 55 GLY HA2 H 3.056 0.02 2 618 577 55 GLY HA3 H 4.307 0.02 2 619 577 55 GLY CA C 46.347 0.40 1 620 577 55 GLY N N 115.719 0.40 1 621 578 56 VAL H H 7.143 0.02 1 622 578 56 VAL HA H 3.410 0.02 1 623 578 56 VAL HB H 0.613 0.02 1 624 578 56 VAL HG1 H 0.521 0.02 2 625 578 56 VAL HG2 H -0.186 0.02 2 626 578 56 VAL CA C 60.335 0.40 1 627 578 56 VAL CB C 35.027 0.40 1 628 578 56 VAL CG1 C 24.210 0.40 2 629 578 56 VAL CG2 C 21.435 0.40 2 630 578 56 VAL N N 124.853 0.40 1 631 579 57 ARG H H 8.091 0.02 1 632 579 57 ARG HA H 4.292 0.02 1 633 579 57 ARG HB2 H 1.377 0.02 2 634 579 57 ARG HB3 H 1.265 0.02 2 635 579 57 ARG HD2 H 3.052 0.02 2 636 579 57 ARG HD3 H 2.830 0.02 2 637 579 57 ARG HG2 H 1.280 0.02 2 638 579 57 ARG HG3 H 1.106 0.02 2 639 579 57 ARG CA C 55.039 0.40 1 640 579 57 ARG CB C 29.224 0.40 1 641 579 57 ARG CD C 43.153 0.40 1 642 579 57 ARG CG C 28.214 0.40 1 643 579 57 ARG N N 124.754 0.40 1 644 580 58 PHE H H 8.499 0.02 1 645 580 58 PHE HA H 4.647 0.02 1 646 580 58 PHE HB2 H 2.347 0.02 2 647 580 58 PHE HB3 H 1.464 0.02 2 648 580 58 PHE HD1 H 7.026 0.02 3 649 580 58 PHE HD2 H 7.026 0.02 3 650 580 58 PHE HE1 H 6.947 0.02 3 651 580 58 PHE HE2 H 6.947 0.02 3 652 580 58 PHE HZ H 6.736 0.02 1 653 580 58 PHE CA C 57.563 0.40 1 654 580 58 PHE CB C 42.026 0.40 1 655 580 58 PHE CD1 C 132.574 0.40 3 656 580 58 PHE CE1 C 131.035 0.40 3 657 580 58 PHE CZ C 128.803 0.40 1 658 580 58 PHE N N 124.105 0.40 1 659 581 59 PHE H H 7.683 0.02 1 660 581 59 PHE HA H 4.689 0.02 1 661 581 59 PHE HB2 H 2.668 0.02 2 662 581 59 PHE HB3 H 2.483 0.02 2 663 581 59 PHE HD1 H 7.011 0.02 3 664 581 59 PHE HD2 H 7.011 0.02 3 665 581 59 PHE HE1 H 7.236 0.02 3 666 581 59 PHE HE2 H 7.236 0.02 3 667 581 59 PHE CA C 56.662 0.40 1 668 581 59 PHE CB C 41.024 0.40 1 669 581 59 PHE CD1 C 131.304 0.40 3 670 581 59 PHE CE1 C 131.074 0.40 3 671 581 59 PHE N N 119.707 0.40 1 672 582 60 PHE H H 8.898 0.02 1 673 582 60 PHE HA H 5.563 0.02 1 674 582 60 PHE HB2 H 3.484 0.02 2 675 582 60 PHE HB3 H 2.883 0.02 2 676 582 60 PHE HD1 H 7.341 0.02 3 677 582 60 PHE HD2 H 7.341 0.02 3 678 582 60 PHE HE1 H 6.697 0.02 3 679 582 60 PHE HE2 H 6.697 0.02 3 680 582 60 PHE HZ H 5.983 0.02 1 681 582 60 PHE CA C 57.615 0.40 1 682 582 60 PHE CB C 39.539 0.40 1 683 582 60 PHE CD1 C 131.832 0.40 3 684 582 60 PHE CE1 C 130.173 0.40 3 685 582 60 PHE CZ C 129.013 0.40 1 686 582 60 PHE N N 127.157 0.40 1 687 583 61 TYR H H 8.441 0.02 1 688 583 61 TYR HA H 5.301 0.02 1 689 583 61 TYR HB2 H 3.247 0.02 2 690 583 61 TYR HB3 H 2.814 0.02 2 691 583 61 TYR HD1 H 7.292 0.02 3 692 583 61 TYR HD2 H 7.292 0.02 3 693 583 61 TYR HE1 H 6.468 0.02 3 694 583 61 TYR HE2 H 6.468 0.02 3 695 583 61 TYR CA C 54.556 0.40 1 696 583 61 TYR CB C 41.444 0.40 1 697 583 61 TYR CD1 C 135.064 0.40 3 698 583 61 TYR CE1 C 116.337 0.40 3 699 583 61 TYR N N 119.072 0.40 1 700 584 62 THR H H 9.444 0.02 1 701 584 62 THR HA H 4.680 0.02 1 702 584 62 THR HB H 4.607 0.02 1 703 584 62 THR HG2 H 1.187 0.02 1 704 584 62 THR CA C 59.784 0.40 1 705 584 62 THR CB C 71.274 0.40 1 706 584 62 THR CG2 C 21.434 0.40 1 707 584 62 THR N N 113.469 0.40 1 708 585 63 SER H H 9.092 0.02 1 709 585 63 SER HA H 4.685 0.02 1 710 585 63 SER HB2 H 3.597 0.02 2 711 585 63 SER HB3 H 3.388 0.02 2 712 585 63 SER CA C 59.665 0.40 1 713 585 63 SER CB C 62.835 0.40 1 714 585 63 SER N N 114.155 0.40 1 715 586 64 LYS H H 7.484 0.02 1 716 586 64 LYS HA H 4.074 0.02 1 717 586 64 LYS HB2 H 1.780 0.02 2 718 586 64 LYS HB3 H 1.588 0.02 2 719 586 64 LYS HD2 H 1.532 0.02 2 720 586 64 LYS HD3 H 1.532 0.02 2 721 586 64 LYS HE2 H 2.869 0.02 2 722 586 64 LYS HE3 H 2.869 0.02 2 723 586 64 LYS HG2 H 1.351 0.02 2 724 586 64 LYS HG3 H 1.316 0.02 2 725 586 64 LYS CA C 55.960 0.40 1 726 586 64 LYS CB C 32.662 0.40 1 727 586 64 LYS CD C 28.658 0.40 1 728 586 64 LYS CE C 41.939 0.40 1 729 586 64 LYS CG C 24.745 0.40 1 730 586 64 LYS N N 118.230 0.40 1 731 587 65 GLU H H 7.194 0.02 1 732 587 65 GLU HA H 4.584 0.02 1 733 587 65 GLU HB2 H 2.055 0.02 2 734 587 65 GLU HB3 H 2.055 0.02 2 735 587 65 GLU HG2 H 2.470 0.02 2 736 587 65 GLU HG3 H 2.336 0.02 2 737 587 65 GLU CA C 53.443 0.40 1 738 587 65 GLU CB C 30.381 0.40 1 739 587 65 GLU CG C 35.809 0.40 1 740 587 65 GLU N N 124.837 0.40 1 741 588 66 PRO HA H 4.506 0.02 1 742 588 66 PRO HB2 H 2.474 0.02 2 743 588 66 PRO HB3 H 1.836 0.02 2 744 588 66 PRO HD2 H 4.122 0.02 2 745 588 66 PRO HD3 H 3.628 0.02 2 746 588 66 PRO HG2 H 2.036 0.02 2 747 588 66 PRO HG3 H 2.132 0.02 2 748 588 66 PRO CA C 62.620 0.40 1 749 588 66 PRO CB C 32.368 0.40 1 750 588 66 PRO CD C 50.795 0.40 1 751 588 66 PRO CG C 27.855 0.40 1 752 589 67 VAL H H 8.545 0.02 1 753 589 67 VAL HA H 3.136 0.02 1 754 589 67 VAL HB H 1.813 0.02 1 755 589 67 VAL HG1 H 0.562 0.02 2 756 589 67 VAL HG2 H 0.437 0.02 2 757 589 67 VAL CA C 66.588 0.40 1 758 589 67 VAL CB C 30.979 0.40 1 759 589 67 VAL CG1 C 21.586 0.40 2 760 589 67 VAL CG2 C 21.747 0.40 2 761 589 67 VAL N N 123.156 0.40 1 762 590 68 ALA H H 8.700 0.02 1 763 590 68 ALA HA H 3.953 0.02 1 764 590 68 ALA HB H 1.316 0.02 1 765 590 68 ALA CA C 54.867 0.40 1 766 590 68 ALA CB C 18.134 0.40 1 767 590 68 ALA N N 118.895 0.40 1 768 591 69 SER H H 6.961 0.02 1 769 591 69 SER HA H 4.195 0.02 1 770 591 69 SER HB2 H 4.282 0.02 2 771 591 69 SER HB3 H 3.904 0.02 2 772 591 69 SER CA C 60.029 0.40 1 773 591 69 SER CB C 62.045 0.40 1 774 591 69 SER N N 111.445 0.40 1 775 592 70 ILE H H 7.386 0.02 1 776 592 70 ILE HA H 3.361 0.02 1 777 592 70 ILE HB H 1.496 0.02 1 778 592 70 ILE HD1 H 0.283 0.02 1 779 592 70 ILE HG12 H 1.497 0.02 2 780 592 70 ILE HG13 H 0.654 0.02 2 781 592 70 ILE HG2 H 0.445 0.02 1 782 592 70 ILE CA C 65.332 0.40 1 783 592 70 ILE CB C 38.427 0.40 1 784 592 70 ILE CD1 C 16.793 0.40 1 785 592 70 ILE CG1 C 28.315 0.40 1 786 592 70 ILE CG2 C 15.489 0.40 1 787 592 70 ILE N N 122.407 0.40 1 788 593 71 ILE H H 8.332 0.02 1 789 593 71 ILE HA H 3.256 0.02 1 790 593 71 ILE HB H 1.722 0.02 1 791 593 71 ILE HD1 H 0.528 0.02 1 792 593 71 ILE HG12 H 1.408 0.02 2 793 593 71 ILE HG13 H 0.895 0.02 2 794 593 71 ILE HG2 H 0.633 0.02 1 795 593 71 ILE CA C 65.023 0.40 1 796 593 71 ILE CB C 36.662 0.40 1 797 593 71 ILE CD1 C 12.391 0.40 1 798 593 71 ILE CG1 C 29.889 0.40 1 799 593 71 ILE CG2 C 16.583 0.40 1 800 593 71 ILE N N 117.779 0.40 1 801 594 72 THR H H 7.834 0.02 1 802 594 72 THR HA H 3.845 0.02 1 803 594 72 THR HB H 4.311 0.02 1 804 594 72 THR HG2 H 1.185 0.02 1 805 594 72 THR CA C 67.376 0.40 1 806 594 72 THR CB C 68.291 0.40 1 807 594 72 THR CG2 C 21.356 0.40 1 808 594 72 THR N N 117.154 0.40 1 809 595 73 LYS H H 7.803 0.02 1 810 595 73 LYS HA H 3.936 0.02 1 811 595 73 LYS HB2 H 1.988 0.02 2 812 595 73 LYS HB3 H 1.714 0.02 2 813 595 73 LYS HD2 H 1.806 0.02 2 814 595 73 LYS HD3 H 1.761 0.02 2 815 595 73 LYS HE2 H 2.980 0.02 2 816 595 73 LYS HE3 H 2.788 0.02 2 817 595 73 LYS HG2 H 1.587 0.02 2 818 595 73 LYS HG3 H 1.441 0.02 2 819 595 73 LYS CA C 59.853 0.40 1 820 595 73 LYS CB C 32.531 0.40 1 821 595 73 LYS CD C 30.195 0.40 1 822 595 73 LYS CE C 41.960 0.40 1 823 595 73 LYS CG C 25.781 0.40 1 824 595 73 LYS N N 122.657 0.40 1 825 596 74 LEU H H 8.088 0.02 1 826 596 74 LEU HA H 3.681 0.02 1 827 596 74 LEU HB2 H 1.645 0.02 2 828 596 74 LEU HB3 H 0.914 0.02 2 829 596 74 LEU HD1 H 0.418 0.02 2 830 596 74 LEU HD2 H -0.057 0.02 2 831 596 74 LEU HG H 1.390 0.02 1 832 596 74 LEU CA C 57.217 0.40 1 833 596 74 LEU CB C 41.122 0.40 1 834 596 74 LEU CD1 C 25.817 0.40 2 835 596 74 LEU CD2 C 20.959 0.40 2 836 596 74 LEU CG C 25.824 0.40 1 837 596 74 LEU N N 119.593 0.40 1 838 597 75 ASN H H 8.949 0.02 1 839 597 75 ASN HA H 4.471 0.02 1 840 597 75 ASN HB2 H 3.023 0.02 2 841 597 75 ASN HB3 H 2.666 0.02 2 842 597 75 ASN HD21 H 7.697 0.02 2 843 597 75 ASN HD22 H 7.042 0.02 2 844 597 75 ASN CA C 54.735 0.40 1 845 597 75 ASN CB C 37.074 0.40 1 846 597 75 ASN N N 121.103 0.40 1 847 597 75 ASN ND2 N 108.889 0.40 1 848 598 76 SER H H 7.927 0.02 1 849 598 76 SER HA H 4.137 0.02 1 850 598 76 SER HB2 H 3.944 0.02 2 851 598 76 SER HB3 H 3.901 0.02 2 852 598 76 SER CA C 60.952 0.40 1 853 598 76 SER CB C 62.516 0.40 1 854 598 76 SER N N 116.716 0.40 1 855 599 77 LEU H H 7.543 0.02 1 856 599 77 LEU HA H 3.974 0.02 1 857 599 77 LEU HB2 H 1.783 0.02 2 858 599 77 LEU HB3 H 1.350 0.02 2 859 599 77 LEU HD1 H 0.648 0.02 2 860 599 77 LEU HD2 H 0.826 0.02 2 861 599 77 LEU HG H 1.657 0.02 1 862 599 77 LEU CA C 57.200 0.40 1 863 599 77 LEU CB C 41.749 0.40 1 864 599 77 LEU CD1 C 25.836 0.40 2 865 599 77 LEU CD2 C 22.718 0.40 2 866 599 77 LEU CG C 26.773 0.40 1 867 599 77 LEU N N 121.292 0.40 1 868 600 78 ASN H H 7.755 0.02 1 869 600 78 ASN HA H 4.114 0.02 1 870 600 78 ASN HB2 H 3.119 0.02 2 871 600 78 ASN HB3 H 2.290 0.02 2 872 600 78 ASN HD21 H 7.418 0.02 2 873 600 78 ASN HD22 H 6.455 0.02 2 874 600 78 ASN CA C 53.603 0.40 1 875 600 78 ASN CB C 37.688 0.40 1 876 600 78 ASN N N 113.272 0.40 1 877 600 78 ASN ND2 N 109.342 0.40 1 878 601 79 GLU H H 8.389 0.02 1 879 601 79 GLU HA H 4.675 0.02 1 880 601 79 GLU HB2 H 1.984 0.02 2 881 601 79 GLU HB3 H 1.691 0.02 2 882 601 79 GLU HG2 H 1.988 0.02 2 883 601 79 GLU HG3 H 2.046 0.02 2 884 601 79 GLU CA C 53.418 0.40 1 885 601 79 GLU CB C 30.704 0.40 1 886 601 79 GLU CG C 36.461 0.40 1 887 601 79 GLU N N 118.840 0.40 1 888 602 80 PRO HA H 4.771 0.02 1 889 602 80 PRO HB2 H 2.167 0.02 2 890 602 80 PRO HB3 H 1.764 0.02 2 891 602 80 PRO HD2 H 3.762 0.02 2 892 602 80 PRO HD3 H 3.692 0.02 2 893 602 80 PRO HG2 H 2.092 0.02 2 894 602 80 PRO HG3 H 1.924 0.02 2 895 602 80 PRO CA C 62.189 0.40 1 896 602 80 PRO CB C 32.196 0.40 1 897 602 80 PRO CD C 49.859 0.40 1 898 602 80 PRO CG C 27.856 0.40 1 899 603 81 LEU H H 8.539 0.02 1 900 603 81 LEU HA H 5.766 0.02 1 901 603 81 LEU HB2 H 1.565 0.02 2 902 603 81 LEU HB3 H 1.220 0.02 2 903 603 81 LEU HD1 H 0.715 0.02 2 904 603 81 LEU HD2 H 0.760 0.02 2 905 603 81 LEU HG H 2.001 0.02 1 906 603 81 LEU CA C 53.432 0.40 1 907 603 81 LEU CB C 48.114 0.40 1 908 603 81 LEU CD1 C 28.465 0.40 2 909 603 81 LEU CD2 C 26.588 0.40 2 910 603 81 LEU CG C 25.798 0.40 1 911 603 81 LEU N N 118.455 0.40 1 912 604 82 VAL H H 8.322 0.02 1 913 604 82 VAL HA H 5.110 0.02 1 914 604 82 VAL HB H 1.981 0.02 1 915 604 82 VAL HG1 H 1.017 0.02 2 916 604 82 VAL HG2 H 1.074 0.02 2 917 604 82 VAL CA C 59.609 0.40 1 918 604 82 VAL CB C 34.100 0.40 1 919 604 82 VAL CG1 C 21.933 0.40 2 920 604 82 VAL CG2 C 19.456 0.40 2 921 604 82 VAL N N 121.259 0.40 1 922 605 83 THR H H 8.570 0.02 1 923 605 83 THR HA H 5.107 0.02 1 924 605 83 THR HB H 3.508 0.02 1 925 605 83 THR HG2 H 0.810 0.02 1 926 605 83 THR CA C 59.606 0.40 1 927 605 83 THR CB C 71.321 0.40 1 928 605 83 THR CG2 C 19.800 0.40 1 929 605 83 THR N N 117.620 0.40 1 930 606 84 MET H H 8.288 0.02 1 931 606 84 MET HA H 5.310 0.02 1 932 606 84 MET HB2 H 2.233 0.02 2 933 606 84 MET HB3 H 1.912 0.02 2 934 606 84 MET HE H 2.170 0.02 1 935 606 84 MET HG2 H 2.883 0.02 2 936 606 84 MET HG3 H 2.550 0.02 2 937 606 84 MET CA C 55.491 0.40 1 938 606 84 MET CB C 31.549 0.40 1 939 606 84 MET CE C 17.513 0.40 1 940 606 84 MET CG C 33.192 0.40 1 941 606 84 MET N N 125.405 0.40 1 942 607 85 PRO HA H 4.048 0.02 1 943 607 85 PRO HB2 H 2.014 0.02 2 944 607 85 PRO HB3 H 1.776 0.02 2 945 607 85 PRO HD2 H 3.990 0.02 2 946 607 85 PRO HD3 H 3.358 0.02 2 947 607 85 PRO HG2 H 1.577 0.02 2 948 607 85 PRO HG3 H 1.184 0.02 2 949 607 85 PRO CA C 63.608 0.40 1 950 607 85 PRO CB C 31.291 0.40 1 951 607 85 PRO CD C 49.411 0.40 1 952 607 85 PRO CG C 28.481 0.40 1 953 608 86 ILE H H 8.326 0.02 1 954 608 86 ILE HA H 3.423 0.02 1 955 608 86 ILE HB H 1.663 0.02 1 956 608 86 ILE HD1 H 0.580 0.02 1 957 608 86 ILE HG12 H 1.496 0.02 2 958 608 86 ILE HG13 H 1.153 0.02 2 959 608 86 ILE HG2 H 0.414 0.02 1 960 608 86 ILE CA C 63.457 0.40 1 961 608 86 ILE CB C 35.800 0.40 1 962 608 86 ILE CD1 C 11.130 0.40 1 963 608 86 ILE CG1 C 28.003 0.40 1 964 608 86 ILE CG2 C 16.981 0.40 1 965 608 86 ILE N N 133.106 0.40 1 966 609 87 GLY H H 8.549 0.02 1 967 609 87 GLY HA2 H 3.448 0.02 2 968 609 87 GLY HA3 H 4.101 0.02 2 969 609 87 GLY CA C 44.556 0.40 1 970 609 87 GLY N N 111.653 0.40 1 971 610 88 TYR H H 7.224 0.02 1 972 610 88 TYR HA H 4.437 0.02 1 973 610 88 TYR HB2 H 3.020 0.02 2 974 610 88 TYR HB3 H 2.728 0.02 2 975 610 88 TYR HD1 H 7.059 0.02 3 976 610 88 TYR HD2 H 7.059 0.02 3 977 610 88 TYR HE1 H 6.913 0.02 3 978 610 88 TYR HE2 H 6.913 0.02 3 979 610 88 TYR CA C 57.670 0.40 1 980 610 88 TYR CB C 38.604 0.40 1 981 610 88 TYR CD1 C 132.569 0.40 3 982 610 88 TYR CE1 C 118.936 0.40 3 983 610 88 TYR N N 121.537 0.40 1 984 611 89 VAL H H 8.953 0.02 1 985 611 89 VAL HA H 3.065 0.02 1 986 611 89 VAL HB H 2.466 0.02 1 987 611 89 VAL HG1 H 0.717 0.02 2 988 611 89 VAL HG2 H 0.032 0.02 2 989 611 89 VAL CA C 70.009 0.40 1 990 611 89 VAL CB C 30.422 0.40 1 991 611 89 VAL CG1 C 21.296 0.40 2 992 611 89 VAL CG2 C 20.335 0.40 2 993 611 89 VAL N N 128.074 0.40 1 994 612 90 THR H H 9.348 0.02 1 995 612 90 THR HA H 3.810 0.02 1 996 612 90 THR HB H 4.285 0.02 1 997 612 90 THR HG2 H 1.278 0.02 1 998 612 90 THR CA C 64.727 0.40 1 999 612 90 THR CB C 68.005 0.40 1 1000 612 90 THR CG2 C 21.913 0.40 1 1001 612 90 THR N N 117.972 0.40 1 1002 613 91 HIS H H 7.651 0.02 1 1003 613 91 HIS HA H 4.685 0.02 1 1004 613 91 HIS HB2 H 3.032 0.02 2 1005 613 91 HIS HB3 H 2.221 0.02 2 1006 613 91 HIS HD2 H 6.948 0.02 1 1007 613 91 HIS CA C 55.419 0.40 1 1008 613 91 HIS CB C 29.092 0.40 1 1009 613 91 HIS CD2 C 120.312 0.40 1 1010 613 91 HIS N N 119.034 0.40 1 1011 614 92 GLY H H 7.655 0.02 1 1012 614 92 GLY HA2 H 3.665 0.02 2 1013 614 92 GLY HA3 H 4.095 0.02 2 1014 614 92 GLY CA C 45.035 0.40 1 1015 614 92 GLY N N 106.031 0.40 1 1016 615 93 PHE H H 6.716 0.02 1 1017 615 93 PHE HA H 5.244 0.02 1 1018 615 93 PHE HB2 H 3.582 0.02 2 1019 615 93 PHE HB3 H 3.016 0.02 2 1020 615 93 PHE HD1 H 6.918 0.02 3 1021 615 93 PHE HD2 H 6.918 0.02 3 1022 615 93 PHE HE1 H 7.378 0.02 3 1023 615 93 PHE HE2 H 7.378 0.02 3 1024 615 93 PHE HZ H 7.232 0.02 1 1025 615 93 PHE CA C 53.904 0.40 1 1026 615 93 PHE CB C 38.587 0.40 1 1027 615 93 PHE CD1 C 129.231 0.40 3 1028 615 93 PHE CE1 C 131.892 0.40 3 1029 615 93 PHE CZ C 129.323 0.40 1 1030 615 93 PHE N N 116.220 0.40 1 1031 616 94 ASN H H 9.141 0.02 1 1032 616 94 ASN HA H 4.956 0.02 1 1033 616 94 ASN HB2 H 3.566 0.02 2 1034 616 94 ASN HB3 H 3.027 0.02 2 1035 616 94 ASN HD21 H 7.320 0.02 2 1036 616 94 ASN HD22 H 7.001 0.02 2 1037 616 94 ASN CA C 51.278 0.40 1 1038 616 94 ASN CB C 37.692 0.40 1 1039 616 94 ASN N N 122.153 0.40 1 1040 616 94 ASN ND2 N 110.025 0.40 1 1041 617 95 LEU H H 8.684 0.02 1 1042 617 95 LEU HA H 3.831 0.02 1 1043 617 95 LEU HB2 H 1.892 0.02 2 1044 617 95 LEU HB3 H 1.502 0.02 2 1045 617 95 LEU HD1 H 0.875 0.02 2 1046 617 95 LEU HD2 H 0.562 0.02 2 1047 617 95 LEU HG H 1.790 0.02 1 1048 617 95 LEU CA C 58.457 0.40 1 1049 617 95 LEU CB C 41.985 0.40 1 1050 617 95 LEU CD1 C 24.559 0.40 2 1051 617 95 LEU CD2 C 23.044 0.40 2 1052 617 95 LEU CG C 26.866 0.40 1 1053 617 95 LEU N N 119.153 0.40 1 1054 618 96 GLU H H 7.747 0.02 1 1055 618 96 GLU HA H 2.864 0.02 1 1056 618 96 GLU HB2 H 1.524 0.02 2 1057 618 96 GLU HB3 H 0.795 0.02 2 1058 618 96 GLU HG2 H 1.546 0.02 2 1059 618 96 GLU HG3 H 1.228 0.02 2 1060 618 96 GLU CA C 59.402 0.40 1 1061 618 96 GLU CB C 28.323 0.40 1 1062 618 96 GLU CG C 35.495 0.40 1 1063 618 96 GLU N N 120.199 0.40 1 1064 619 97 GLU H H 8.503 0.02 1 1065 619 97 GLU HA H 3.497 0.02 1 1066 619 97 GLU HB2 H 1.904 0.02 2 1067 619 97 GLU HB3 H 1.157 0.02 2 1068 619 97 GLU HG2 H 2.167 0.02 2 1069 619 97 GLU HG3 H 1.841 0.02 2 1070 619 97 GLU CA C 58.251 0.40 1 1071 619 97 GLU CB C 29.073 0.40 1 1072 619 97 GLU CG C 36.364 0.40 1 1073 619 97 GLU N N 118.988 0.40 1 1074 620 98 ALA H H 8.311 0.02 1 1075 620 98 ALA HA H 4.211 0.02 1 1076 620 98 ALA HB H 1.454 0.02 1 1077 620 98 ALA CA C 54.717 0.40 1 1078 620 98 ALA CB C 18.635 0.40 1 1079 620 98 ALA N N 121.102 0.40 1 1080 621 99 ALA H H 8.570 0.02 1 1081 621 99 ALA HA H 3.831 0.02 1 1082 621 99 ALA HB H 1.052 0.02 1 1083 621 99 ALA CA C 55.004 0.40 1 1084 621 99 ALA CB C 18.548 0.40 1 1085 621 99 ALA N N 121.431 0.40 1 1086 622 100 ARG H H 7.646 0.02 1 1087 622 100 ARG HA H 3.636 0.02 1 1088 622 100 ARG HB2 H 1.725 0.02 2 1089 622 100 ARG HB3 H 1.725 0.02 2 1090 622 100 ARG HD2 H 3.037 0.02 2 1091 622 100 ARG HD3 H 2.989 0.02 2 1092 622 100 ARG HG2 H 1.357 0.02 2 1093 622 100 ARG HG3 H 1.590 0.02 2 1094 622 100 ARG CA C 59.556 0.40 1 1095 622 100 ARG CB C 29.420 0.40 1 1096 622 100 ARG CD C 43.293 0.40 1 1097 622 100 ARG CG C 27.690 0.40 1 1098 622 100 ARG N N 114.812 0.40 1 1099 623 101 CYS H H 7.503 0.02 1 1100 623 101 CYS HA H 4.081 0.02 1 1101 623 101 CYS HB2 H 2.965 0.02 2 1102 623 101 CYS HB3 H 2.734 0.02 2 1103 623 101 CYS CA C 62.364 0.40 1 1104 623 101 CYS CB C 26.301 0.40 1 1105 623 101 CYS N N 118.667 0.40 1 1106 624 102 MET H H 8.332 0.02 1 1107 624 102 MET HA H 4.165 0.02 1 1108 624 102 MET HB2 H 2.428 0.02 2 1109 624 102 MET HB3 H 2.428 0.02 2 1110 624 102 MET HE H 1.891 0.02 1 1111 624 102 MET HG2 H 2.871 0.02 2 1112 624 102 MET HG3 H 2.871 0.02 2 1113 624 102 MET CA C 55.808 0.40 1 1114 624 102 MET CB C 30.500 0.40 1 1115 624 102 MET CE C 17.948 0.40 1 1116 624 102 MET CG C 33.060 0.40 1 1117 624 102 MET N N 119.480 0.40 1 1118 625 103 ARG H H 7.505 0.02 1 1119 625 103 ARG HA H 4.022 0.02 1 1120 625 103 ARG HB2 H 1.888 0.02 2 1121 625 103 ARG HB3 H 1.789 0.02 2 1122 625 103 ARG HD2 H 3.160 0.02 2 1123 625 103 ARG HD3 H 3.160 0.02 2 1124 625 103 ARG HG2 H 1.987 0.02 2 1125 625 103 ARG HG3 H 1.665 0.02 2 1126 625 103 ARG CA C 58.658 0.40 1 1127 625 103 ARG CB C 30.413 0.40 1 1128 625 103 ARG CD C 43.797 0.40 1 1129 625 103 ARG CG C 27.420 0.40 1 1130 625 103 ARG N N 120.614 0.40 1 1131 626 104 SER H H 7.635 0.02 1 1132 626 104 SER HA H 4.278 0.02 1 1133 626 104 SER HB2 H 3.905 0.02 2 1134 626 104 SER HB3 H 3.905 0.02 2 1135 626 104 SER CA C 58.925 0.40 1 1136 626 104 SER CB C 63.785 0.40 1 1137 626 104 SER N N 111.144 0.40 1 1138 627 105 LEU H H 7.602 0.02 1 1139 627 105 LEU HA H 4.387 0.02 1 1140 627 105 LEU HB2 H 2.190 0.02 2 1141 627 105 LEU HB3 H 1.181 0.02 2 1142 627 105 LEU HD1 H 0.735 0.02 2 1143 627 105 LEU HD2 H 0.842 0.02 2 1144 627 105 LEU HG H 1.553 0.02 1 1145 627 105 LEU CA C 55.025 0.40 1 1146 627 105 LEU CB C 42.360 0.40 1 1147 627 105 LEU CD1 C 26.439 0.40 2 1148 627 105 LEU CD2 C 24.244 0.40 2 1149 627 105 LEU CG C 26.962 0.40 1 1150 627 105 LEU N N 125.064 0.40 1 1151 628 106 LYS H H 9.724 0.02 1 1152 628 106 LYS HA H 4.244 0.02 1 1153 628 106 LYS HB2 H 1.738 0.02 2 1154 628 106 LYS HB3 H 1.440 0.02 2 1155 628 106 LYS HD2 H 1.492 0.02 2 1156 628 106 LYS HD3 H 1.492 0.02 2 1157 628 106 LYS HE2 H 2.858 0.02 2 1158 628 106 LYS HE3 H 2.858 0.02 2 1159 628 106 LYS HG2 H 1.236 0.02 2 1160 628 106 LYS HG3 H 1.345 0.02 2 1161 628 106 LYS CA C 54.781 0.40 1 1162 628 106 LYS CB C 33.456 0.40 1 1163 628 106 LYS CD C 28.532 0.40 1 1164 628 106 LYS CE C 42.082 0.40 1 1165 628 106 LYS CG C 24.488 0.40 1 1166 628 106 LYS N N 128.616 0.40 1 1167 629 107 ALA H H 6.593 0.02 1 1168 629 107 ALA HA H 4.420 0.02 1 1169 629 107 ALA HB H 1.153 0.02 1 1170 629 107 ALA CA C 50.003 0.40 1 1171 629 107 ALA CB C 17.219 0.40 1 1172 629 107 ALA N N 124.084 0.40 1 1173 630 108 PRO HA H 4.302 0.02 1 1174 630 108 PRO HB2 H 2.218 0.02 2 1175 630 108 PRO HB3 H 1.757 0.02 2 1176 630 108 PRO HD2 H 3.700 0.02 2 1177 630 108 PRO HD3 H 3.035 0.02 2 1178 630 108 PRO HG2 H 1.931 0.02 2 1179 630 108 PRO HG3 H 1.931 0.02 2 1180 630 108 PRO CA C 62.816 0.40 1 1181 630 108 PRO CB C 31.743 0.40 1 1182 630 108 PRO CD C 49.546 0.40 1 1183 630 108 PRO CG C 27.892 0.40 1 1184 631 109 ALA H H 7.898 0.02 1 1185 631 109 ALA HA H 5.092 0.02 1 1186 631 109 ALA HB H 0.977 0.02 1 1187 631 109 ALA CA C 50.966 0.40 1 1188 631 109 ALA CB C 22.217 0.40 1 1189 631 109 ALA N N 122.466 0.40 1 1190 632 110 VAL H H 8.071 0.02 1 1191 632 110 VAL HA H 4.167 0.02 1 1192 632 110 VAL HB H 1.694 0.02 1 1193 632 110 VAL HG1 H 0.722 0.02 2 1194 632 110 VAL HG2 H 0.255 0.02 2 1195 632 110 VAL CA C 61.685 0.40 1 1196 632 110 VAL CB C 32.856 0.40 1 1197 632 110 VAL CG1 C 21.443 0.40 2 1198 632 110 VAL CG2 C 21.436 0.40 2 1199 632 110 VAL N N 125.531 0.40 1 1200 633 111 VAL H H 8.182 0.02 1 1201 633 111 VAL HA H 4.731 0.02 1 1202 633 111 VAL HB H 1.694 0.02 1 1203 633 111 VAL HG1 H 0.604 0.02 2 1204 633 111 VAL HG2 H 0.330 0.02 2 1205 633 111 VAL CA C 59.473 0.40 1 1206 633 111 VAL CB C 32.919 0.40 1 1207 633 111 VAL CG1 C 21.396 0.40 2 1208 633 111 VAL CG2 C 20.041 0.40 2 1209 633 111 VAL N N 128.148 0.40 1 1210 634 112 SER H H 8.591 0.02 1 1211 634 112 SER HA H 4.920 0.02 1 1212 634 112 SER HB2 H 3.802 0.02 2 1213 634 112 SER HB3 H 2.955 0.02 2 1214 634 112 SER CA C 53.905 0.40 1 1215 634 112 SER CB C 64.651 0.40 1 1216 634 112 SER N N 119.276 0.40 1 1217 635 113 VAL H H 8.503 0.02 1 1218 635 113 VAL HA H 4.522 0.02 1 1219 635 113 VAL HB H 2.069 0.02 1 1220 635 113 VAL HG1 H 0.480 0.02 2 1221 635 113 VAL HG2 H 0.224 0.02 2 1222 635 113 VAL CA C 59.398 0.40 1 1223 635 113 VAL CB C 32.548 0.40 1 1224 635 113 VAL CG1 C 19.407 0.40 2 1225 635 113 VAL CG2 C 21.533 0.40 2 1226 635 113 VAL N N 118.886 0.40 1 1227 636 114 SER H H 8.263 0.02 1 1228 636 114 SER HA H 3.940 0.02 1 1229 636 114 SER HB2 H 4.026 0.02 2 1230 636 114 SER HB3 H 3.953 0.02 2 1231 636 114 SER CA C 61.597 0.40 1 1232 636 114 SER CB C 63.321 0.40 1 1233 636 114 SER N N 112.710 0.40 1 1234 637 115 SER H H 7.269 0.02 1 1235 637 115 SER HA H 4.956 0.02 1 1236 637 115 SER HB2 H 4.080 0.02 2 1237 637 115 SER HB3 H 3.777 0.02 2 1238 637 115 SER CA C 55.674 0.40 1 1239 637 115 SER CB C 64.074 0.40 1 1240 637 115 SER N N 114.537 0.40 1 1241 638 116 PRO HA H 4.186 0.02 1 1242 638 116 PRO HB2 H 2.383 0.02 2 1243 638 116 PRO HB3 H 1.960 0.02 2 1244 638 116 PRO HD2 H 3.878 0.02 2 1245 638 116 PRO HD3 H 3.831 0.02 2 1246 638 116 PRO HG2 H 2.131 0.02 2 1247 638 116 PRO HG3 H 2.017 0.02 2 1248 638 116 PRO CA C 65.021 0.40 1 1249 638 116 PRO CB C 31.908 0.40 1 1250 638 116 PRO CD C 50.697 0.40 1 1251 638 116 PRO CG C 27.752 0.40 1 1252 639 117 ASP H H 8.161 0.02 1 1253 639 117 ASP HA H 4.359 0.02 1 1254 639 117 ASP HB2 H 2.595 0.02 2 1255 639 117 ASP HB3 H 2.505 0.02 2 1256 639 117 ASP CA C 55.928 0.40 1 1257 639 117 ASP CB C 40.088 0.40 1 1258 639 117 ASP N N 116.310 0.40 1 1259 640 118 ALA H H 7.596 0.02 1 1260 640 118 ALA HA H 4.225 0.02 1 1261 640 118 ALA HB H 1.362 0.02 1 1262 640 118 ALA CA C 52.964 0.40 1 1263 640 118 ALA CB C 18.334 0.40 1 1264 640 118 ALA N N 121.066 0.40 1 1265 641 119 VAL H H 7.280 0.02 1 1266 641 119 VAL HA H 3.221 0.02 1 1267 641 119 VAL HB H 2.124 0.02 1 1268 641 119 VAL HG1 H 0.658 0.02 2 1269 641 119 VAL HG2 H 0.674 0.02 2 1270 641 119 VAL CA C 66.608 0.40 1 1271 641 119 VAL CB C 31.436 0.40 1 1272 641 119 VAL CG1 C 20.801 0.40 2 1273 641 119 VAL CG2 C 22.386 0.40 2 1274 641 119 VAL N N 120.886 0.40 1 1275 642 120 THR H H 7.475 0.02 1 1276 642 120 THR HA H 3.840 0.02 1 1277 642 120 THR HB H 4.099 0.02 1 1278 642 120 THR HG2 H 1.126 0.02 1 1279 642 120 THR CA C 65.297 0.40 1 1280 642 120 THR CB C 68.042 0.40 1 1281 642 120 THR CG2 C 21.431 0.40 1 1282 642 120 THR N N 112.821 0.40 1 1283 643 121 THR H H 7.328 0.02 1 1284 643 121 THR HA H 3.477 0.02 1 1285 643 121 THR HB H 3.809 0.02 1 1286 643 121 THR HG2 H 0.971 0.02 1 1287 643 121 THR CA C 65.341 0.40 1 1288 643 121 THR CB C 68.196 0.40 1 1289 643 121 THR CG2 C 22.361 0.40 1 1290 643 121 THR N N 119.194 0.40 1 1291 644 122 TYR H H 8.766 0.02 1 1292 644 122 TYR HA H 3.764 0.02 1 1293 644 122 TYR HB2 H 2.961 0.02 2 1294 644 122 TYR HB3 H 2.876 0.02 2 1295 644 122 TYR HD1 H 6.870 0.02 3 1296 644 122 TYR HD2 H 6.870 0.02 3 1297 644 122 TYR HE1 H 6.399 0.02 3 1298 644 122 TYR HE2 H 6.399 0.02 3 1299 644 122 TYR CA C 62.340 0.40 1 1300 644 122 TYR CB C 39.106 0.40 1 1301 644 122 TYR CD1 C 133.156 0.40 3 1302 644 122 TYR CE1 C 117.221 0.40 3 1303 644 122 TYR N N 122.838 0.40 1 1304 645 123 ASN H H 8.290 0.02 1 1305 645 123 ASN HA H 4.299 0.02 1 1306 645 123 ASN HB2 H 2.773 0.02 2 1307 645 123 ASN HB3 H 2.664 0.02 2 1308 645 123 ASN HD21 H 7.505 0.02 2 1309 645 123 ASN HD22 H 6.794 0.02 2 1310 645 123 ASN CA C 55.018 0.40 1 1311 645 123 ASN CB C 36.967 0.40 1 1312 645 123 ASN N N 116.356 0.40 1 1313 645 123 ASN ND2 N 110.268 0.40 1 1314 646 124 GLY H H 7.768 0.02 1 1315 646 124 GLY HA2 H 3.639 0.02 2 1316 646 124 GLY HA3 H 3.707 0.02 2 1317 646 124 GLY CA C 46.521 0.40 1 1318 646 124 GLY N N 108.260 0.40 1 1319 647 125 TYR H H 7.386 0.02 1 1320 647 125 TYR HA H 4.608 0.02 1 1321 647 125 TYR HB2 H 2.986 0.02 2 1322 647 125 TYR HB3 H 2.693 0.02 2 1323 647 125 TYR HD1 H 6.794 0.02 3 1324 647 125 TYR HD2 H 6.794 0.02 3 1325 647 125 TYR HE1 H 6.538 0.02 3 1326 647 125 TYR HE2 H 6.538 0.02 3 1327 647 125 TYR CA C 57.204 0.40 1 1328 647 125 TYR CB C 37.557 0.40 1 1329 647 125 TYR CD1 C 131.864 0.40 3 1330 647 125 TYR CE1 C 118.166 0.40 3 1331 647 125 TYR N N 120.587 0.40 1 1332 648 126 LEU H H 7.802 0.02 1 1333 648 126 LEU HA H 3.801 0.02 1 1334 648 126 LEU HB2 H 1.504 0.02 2 1335 648 126 LEU HB3 H 1.470 0.02 2 1336 648 126 LEU HD1 H 0.711 0.02 2 1337 648 126 LEU HD2 H 0.584 0.02 2 1338 648 126 LEU HG H 1.386 0.02 1 1339 648 126 LEU CA C 56.663 0.40 1 1340 648 126 LEU CB C 42.298 0.40 1 1341 648 126 LEU CD1 C 24.721 0.40 2 1342 648 126 LEU CD2 C 23.311 0.40 2 1343 648 126 LEU CG C 26.147 0.40 1 1344 648 126 LEU N N 119.234 0.40 1 1345 649 127 THR H H 7.473 0.02 1 1346 649 127 THR HA H 4.238 0.02 1 1347 649 127 THR HB H 4.283 0.02 1 1348 649 127 THR HG2 H 1.130 0.02 1 1349 649 127 THR CA C 61.868 0.40 1 1350 649 127 THR CB C 69.451 0.40 1 1351 649 127 THR CG2 C 21.289 0.40 1 1352 649 127 THR N N 108.633 0.40 1 1353 650 128 SER H H 7.696 0.02 1 1354 650 128 SER HA H 4.439 0.02 1 1355 650 128 SER HB2 H 3.893 0.02 2 1356 650 128 SER HB3 H 3.867 0.02 2 1357 650 128 SER CA C 58.451 0.40 1 1358 650 128 SER CB C 63.763 0.40 1 1359 650 128 SER N N 117.667 0.40 1 1360 651 129 SER H H 7.990 0.02 1 1361 651 129 SER HA H 4.186 0.02 1 1362 651 129 SER HB2 H 3.766 0.02 2 1363 651 129 SER HB3 H 3.766 0.02 2 1364 651 129 SER CA C 60.177 0.40 1 1365 651 129 SER CB C 64.254 0.40 1 1366 651 129 SER N N 123.147 0.40 1 stop_ save_